smiles
stringlengths 8
834
| logS
float64 -11.48
2
| molecule_chembl_id
stringlengths 7
13
| assay_description
stringlengths 18
165
| MW
float64 78.1
5.11k
| LogP
float64 -23.67
12
| TPSA
float64 0
2.16k
| Complexity
float64 0
1
|
|---|---|---|---|---|---|---|---|
Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)C)n1
| -3.545155 |
CHEMBL3609536
|
Aqueous solubility of the compound at pH 6.8 by high throughput equilibrium method
| 379.511 | 3.18002 | 101.21 | 0.5 |
C[S+]([O-])c1ccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1
| -5 |
CHEMBL4528812
|
Solubility in pH 6.5 phosphate buffered saline after 20 hrs by shake flask method
| 411.508 | 3.2042 | 87.39 | 0.1 |
CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc32)c1C
| -4.69897 |
CHEMBL4202516
|
Aqueous solubility in pH 7.4 phosphate buffer at 120 uM after 24 hrs by HPLC method
| 501.539 | 3.72664 | 137.59 | 0.214286 |
C[Si]1(C)CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1
| -4.378097 |
CHEMBL3967768
|
Solubility of the compound at pH 4.5 by HPLC method
| 430.455 | 6.3701 | 21.06 | 0.318182 |
COc1ccc(Nc2ncnc3c2CC(=O)N3c2ccc(C)c(C)c2)cc1Cl
| -6 |
CHEMBL5267650
|
Aqueous solubility of compound in pH 7.4
| 394.862 | 4.71984 | 67.35 | 0.190476 |
COc1cccc(NC(=O)c2nnn(Cc3ccc(C4CC4)cc3)c2N)c1
| -4.102373 |
CHEMBL5275719
|
Aqueous solubility of the compound at pH 7.4 by laser nephelometry
| 363.421 | 3.0469 | 95.06 | 0.25 |
COc1ccc(CN2CCCN(C(=O)Nc3ccc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)CC2)cc1.Cl.Cl
| -4.008774 |
CHEMBL4636365
|
Aqueous solubility of the compound in pH 6.8 JP2 fluid incubated for 20 hrs by liquid chromatography
| 682.615 | 6.2554 | 68.36 | 0.393939 |
CC(C)c1ccc(CN2CCc3nc(-c4ccccn4)nc(N4CCN(CCN(C)C)CC4)c3C2)cc1
| -3.730487 |
CHEMBL3747771
|
Solubility of the compound in 50 mM ammonium acetate buffer at 250 uM at pH 7.4 after 24 hrs by UPLC/UV/TOF-MS analysis
| 499.707 | 3.9039 | 51.63 | 0.5 |
O=C1c2ccccc2NC(c2ccccc2F)N1CCCCCN1C(=O)c2ccccc2NC1c1ccccc1F
| -5.05061 |
CHEMBL4090022
|
Aqueous solubility of the compound at 5 mg/ml measured after 24 hrs by HPLC method
| 552.625 | 6.9683 | 64.68 | 0.212121 |
Cc1ccccc1S(=O)(=O)NC(=O)c1cccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
| -3.156373 |
CHEMBL305649
|
Solubility at a pH 7.4
| 587.702 | 4.60732 | 137.04 | 0.290323 |
CC(C)(C)CN1CCC(c2ccccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
| -3.713292 |
CHEMBL3092631
|
Aqueous solubility of the compound in partially crystalline form in 25 uM phosphate buffer at pH 6.5
| 542.602 | 7.642 | 75.72 | 0.37931 |
Cc1[nH]c2c(N3CCC4(CCN(C)C4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
| -4.251812 |
CHEMBL4168827
|
Apparent aqueous solubility of the compound at pH 6.5
| 425.842 | 3.8639 | 76.02 | 0.526316 |
CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2C)n(C)c1=O
| -5.190967 |
CHEMBL83934
|
Solubility (pH 7.4)
| 341.499 | 4.30738 | 38.13 | 0.52381 |
CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
| -4.613305 |
CHEMBL592445
|
Aqueous solubility of the compound at pH 7.4
| 615.739 | 3.022 | 128.29 | 0.46875 |
O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2C1=O
| -3.04207 |
CHEMBL2321968
|
Solubility of the compound in water by spectrophotometric method
| 306.277 | 2.3564 | 95.5 | 0 |
CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)nc3)o2)c(O)c1-c1c(OC)cccc1OC
| -3.656641 |
CHEMBL4876050
|
Solubility of compound in phosphate buffer pH 7.4 using excess solid incubated for 24 hrs under agitation condition by reverse phase LC analysis
| 498.923 | 3.9904 | 132.59 | 0.25 |
C[C@@H]1CN(C(=O)OC(C)(C)C#N)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -5.045757 |
CHEMBL2086686
|
Aqueous solubility of the compound at pH 7.4 in phosphate buffer
| 421.461 | 2.27156 | 128.26 | 0.428571 |
CC1(c2ccc(/C=C/C(=O)NCCC(F)(F)F)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
| -5.39794 |
CHEMBL4093373
|
Solubility of compound in buffer at pH 6.8 after 16 hrs by HPLC analysis
| 498.52 | 5.9393 | 52.57 | 0.25 |
Cc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O
| -5.30103 |
CHEMBL1911525
|
Aqueous solubility of the compound at pH 6.8
| 379.456 | 4.22092 | 60.55 | 0.347826 |
O=C(NC1(C(=O)N[C@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2ccccc2cn1
| -2.339473 |
CHEMBL1683152
|
Aqueous solubility of the compound at pH 6.4
| 611.831 | 4.8293 | 86.8 | 0.540541 |
CC(C)C[C@@H](/C=N/NC(=O)CN(C)C)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
| -3.351354 |
CHEMBL288882
|
Aqueous solubility at pH 7 at 25 degreeC
| 471.599 | 1.3231 | 119.97 | 0.571429 |
CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
| -4.880933 |
CHEMBL347484
|
Solubility (buffer pH 7.4)
| 653.78 | 4.7436 | 151.77 | 0.324324 |
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
| -4.060481 |
CHEMBL3109371
|
Solubility of the compound in phosphate buffer saline
| 594.712 | 5.4783 | 104.23 | 0.285714 |
c1ccc2cc(CN3CCCCC3)ccc2c1
| -3.921465 |
CHEMBL5173821
|
Aqueous solubility of the compound at pH 6.8 incubated for 24 hrs under shaking condition by LC-UV analysis
| 225.335 | 3.8257 | 3.24 | 0.375 |
N#Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCCCCC2)cc1
| -5.154902 |
CHEMBL1209738
|
Solubility of the compound at pH 7.4
| 383.517 | 3.45388 | 73.2 | 0.380952 |
NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
| -5.275724 |
CHEMBL395955
|
Solubility in water
| 402.863 | 2.0558 | 108.29 | 0.166667 |
COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)cc(OC)c1O
| -5.508357 |
CHEMBL1406781
|
Solubility of the compound in phosphate buffer by chemiluminescence of total nitrogen contents
| 451.32 | 5.896 | 67.37 | 0.086957 |
O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
| -4.701824 |
CHEMBL3330226
|
Aqueous solubility of the compound by HPLC method
| 456.49 | 4.2858 | 79.58 | 0.6 |
CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1
| -2.828944 |
CHEMBL1688782
|
Aqueous solubility of the compound at 25 DegC after 4 hrs
| 741.886 | 4.2826 | 179.22 | 0.487805 |
COc1cc(/C(=C\c2ccc(C)cc2)C(C)=O)cc(OC)c1OC
| -3.353596 |
CHEMBL1767373
|
Solubility of the compound in water by multiscreen solubility
| 326.392 | 4.15042 | 44.76 | 0.25 |
C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)(C)C
| -3.190006 |
CHEMBL3120786
|
Aqueous solubility of the compound in phosphate buffer at pH 7 by reverse-phase UPLC-UV method
| 588.558 | 2.06458 | 203.55 | 0.461538 |
Cc1c(CN(CCc2ccc(S(N)(=O)=O)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
| -3.205283 |
CHEMBL392220
|
Solubility in water at pH 7.4
| 641.716 | 3.89862 | 110.64 | 0.3125 |
Cc1ccc(NC2CN(C(=O)Nc3ncc(Cl)s3)C2)cc1Cl
| -5.79588 |
CHEMBL4779010
|
Aqueous solubility of compound at pH 6.5 by nephelometry
| 357.266 | 4.08652 | 57.26 | 0.285714 |
O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OCC(O)CO)c12
| -3.154902 |
CHEMBL5274137
|
Aqueous solubility of the compound at pH 6.8
| 445.686 | 2.5702 | 104.81 | 0.222222 |
CCOc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
| -5.39794 |
CHEMBL1956473
|
Aqueous solubility of the compound at pH 6.5
| 395.357 | 5.23242 | 64.34 | 0.214286 |
CCCCCCCc1c(C)nc2cc(OC)ccc2c1O
| -5.69897 |
CHEMBL527822
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 287.403 | 4.77032 | 42.35 | 0.5 |
CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)c(=O)n(C(C)C)c2s1
| -4.136677 |
CHEMBL3114198
|
Aqueous solubility in phosphate buffer at pH 7.4
| 375.429 | 3.3814 | 88.91 | 0.294118 |
Sc1nc2ccccc2o1
| -2.420216 |
CHEMBL113414
|
Aqueous solubility of the compound in water
| 151.19 | 2.1165 | 26.03 | 0 |
Cc1oc(=O)oc1COC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| -8.333286 |
CHEMBL1818733
|
Aqueous solubility of the compound in 0.1 M citric acid buffer at pH 3.0 after 4 hrs by HPLC method
| 430.84 | 4.32642 | 95.95 | 0.227273 |
CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
| -0.44285 |
CHEMBL3140361
|
Solubility of the compound in deionized water
| 277.236 | 0.551 | 64.52 | 1 |
Fc1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
| -4.49485 |
CHEMBL1834839
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 375.447 | 5.2257 | 50.09 | 0.173913 |
O=c1c2c([nH]c3cc([N+](=O)[O-])ccc13)CCCC2
| -5.522879 |
CHEMBL1802697
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 244.25 | 2.3151 | 76 | 0.307692 |
O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
| -3.078449 |
CHEMBL207881
|
Solubility at pH 7.4
| 347.414 | 5.1082 | 58.56 | 0.136364 |
COc1ccc([C@H]2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC(F)(F)F)cc2)cc1
| -5.073235 |
CHEMBL583047
|
Aqueous solubility at pH 7.4 by direct UV method
| 473.473 | 3.0794 | 88.18 | 0.35 |
c1csc(-c2nnc(CN3CCc4ccccc4C3)o2)c1
| -3.740922 |
CHEMBL4228516
|
Aqueous solubility of the compound at pH 7.4
| 297.383 | 3.3564 | 42.16 | 0.25 |
COCCNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
| -3.741792 |
CHEMBL1761703
|
Aqueous solubility of the compound in 0.05 M phosphate buffer at pH 7.4 by shake-flask method
| 441.45 | 3.1297 | 96.62 | 0.52381 |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c([N+](=O)[O-])c4)ccc3nc2-1
| -2.958607 |
CHEMBL406496
|
Aqueous solubility in phosphate buffer at pH 4.0
| 691.602 | 0.8378 | 250.24 | 0.333333 |
Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
| -3.221985 |
CHEMBL4878564
|
Aqueous solubility of compound at pH 6.5
| 553.507 | 5.89812 | 92.79 | 0.384615 |
C=C(c1ccc2c(c1)c1ccccc1n2C)c1cc(C)nc2ccccc12
| -5.91889 |
CHEMBL4584494
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 4 hrs by HPLC-UV analysis
| 348.449 | 6.24962 | 17.82 | 0.08 |
Cc1ncccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
| -4.091515 |
CHEMBL3800062
|
Solubility of compound at pH 7.4 buffer
| 483.977 | 4.94232 | 96.44 | 0.208333 |
CN1CCN(C(=O)c2ccc3c(c2)c(C(=O)c2ccccc2)cn3C)CC1
| -3.725533 |
CHEMBL5177887
|
Aqueous solubility of the compound at pH 6.8 incubated for 24 hrs under shaking condition by LC-UV analysis
| 361.445 | 2.7969 | 45.55 | 0.272727 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cnco2)C(C)C)cs1
| -4.505701 |
CHEMBL346709
|
Solubility (buffer pH 4)
| 704.894 | 5.4367 | 158.92 | 0.432432 |
N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
| -3.400117 |
CHEMBL4871711
|
Solubility of compound in aqueous buffer at pH 6.8 by HPLC analysis
| 392.778 | 2.1219 | 129.04 | 0.1875 |
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@H](C)c2ccccc2)c1=O
| -3.134304 |
CHEMBL4754593
|
Aqueous solubility of the compound at pH 7.4
| 388.471 | 3.60622 | 76.02 | 0.26087 |
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
| -3.528967 |
CHEMBL1095454
|
Solubility of the compound in water after 1 hr
| 371.843 | 4.14054 | 46.92 | 0.2 |
O=C(Nc1cccc(Cl)c1)N1Cc2c(-c3ccccc3)n[nH]c2C[C@@H]1CO
| -3.787812 |
CHEMBL4762462
|
Solubility of the compound at pH 7
| 382.851 | 3.6812 | 81.25 | 0.2 |
CCCCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)COC4C[C@](C)(O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)C(C)(C)C
| -4.441737 |
CHEMBL308825
|
Aqueous solubility was determined
| 801.927 | 3.3247 | 224.45 | 0.690476 |
Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
| -3.60206 |
CHEMBL242564
|
Aqueous solubility at pH 7.2
| 485.603 | 6.42372 | 47.36 | 0.333333 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2)cn1
| -5.638272 |
CHEMBL3357998
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC
| 512.514 | 2.7171 | 114.55 | 0.428571 |
Cc1cc(C(=O)Nc2cc(-c3c(-c4ccc(F)c(C)c4)nc4cccnn34)ccn2)ccn1
| -6.465845 |
CHEMBL4225173
|
Aqueous solubility in pH 6.8 buffer solution by HPLC analysis
| 438.466 | 4.86154 | 85.07 | 0.08 |
C[C@H](N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O
| -3.722352 |
CHEMBL1202616
|
Solubility (at pH 7.4)
| 474.892 | 0.952 | 149.16 | 0.45 |
O=C(Nc1ncc(Cc2ccncc2)s1)C1CCCCC1
| -2.935097 |
CHEMBL4228352
|
Aqueous solubility of the compound at pH 7
| 301.415 | 3.6477 | 54.88 | 0.4375 |
N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=C(O)C1(O)CSC(O)(C(=O)O)CS1
| -0.309804 |
CHEMBL2316229
|
Aqueous solubility of the compound at 20 degC by shake flask method
| 598.602 | -7.4972 | 347.4 | 0.888889 |
Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@](C)(O)CC4)CC3)nc2cc1Cl
| -4.657577 |
CHEMBL2325085
|
Solubility in phosphate buffer at pH 7.4 by nephelometric method
| 405.926 | 3.81582 | 78.6 | 0.619048 |
COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1
| -5.299361 |
CHEMBL1645013
|
Aqueous solubility of the compound
| 398.466 | 2.8474 | 58.56 | 0.208333 |
O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)c2ccoc2)CC1
| -5.238906 |
CHEMBL4760004
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 381.354 | 3.7247 | 74.58 | 0.333333 |
CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
| -4.682481 |
CHEMBL1780061
|
Solubility of the compound in phosphate buffered saline at pH 7.4
| 351.402 | 3.6306 | 48 | 0.380952 |
O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
| -3.721246 |
CHEMBL4082282
|
Solubility of the compound at pH 7
| 460.456 | 4.6364 | 91.34 | 0.434783 |
COc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1
| -3.022118 |
CHEMBL2042334
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs
| 452.467 | 3.8332 | 142.79 | 0.217391 |
CCCCCCCCN(C)/N=N/c1ccc(C(=O)O)cc1
| -3.767004 |
CHEMBL9622
|
Solubility in sorensen's phosphate buffer at pH 7.4 and 25 degrees Centigrade.
| 291.395 | 4.6758 | 65.26 | 0.5625 |
CC[C@H](CO)NC(=O)c1ccc(N(C)C)cc1
| -2.1974 |
CHEMBL1933982
|
Solubility of the compound in deionized water
| 236.315 | 1.2533 | 52.57 | 0.461538 |
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
| -5.062072 |
CHEMBL1483
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 265.338 | 3.2433 | 67.01 | 0.333333 |
CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F
| -4.356547 |
CHEMBL4639653
|
Solubility of the compound at pH 7
| 633.542 | 4.7188 | 128.7 | 0.521739 |
COc1cncc(-c2cccc(-c3nc4c(C(N)=O)cccc4o3)c2)c1
| -5.69897 |
CHEMBL3706649
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 after 24 hrs
| 345.358 | 3.6643 | 91.24 | 0.05 |
Cc1cccc2[nH]c3c(c(=O)c12)CC(C)(C)CC3
| -4.346787 |
CHEMBL1802654
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 241.334 | 3.35142 | 32.86 | 0.4375 |
CN(C)C(=O)Cc1ccc2ccccc2c1
| -3.737886 |
CHEMBL5204906
|
Aqueous solubility of the compound at pH 4.5 incubated for 24 hrs under shaking condition by LC-UV analysis
| 213.28 | 2.4705 | 20.31 | 0.214286 |
O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
| -3.426405 |
CHEMBL4579064
|
Solubility of compound in water by lyophilized solubility assay
| 344.346 | 0.4725 | 101.05 | 0.235294 |
O=C1NC(=O)[C@](CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)(C2CC2)N1
| -4.377158 |
CHEMBL4097165
|
Solubility of the compound at pH 7.7
| 381.31 | 2.1696 | 100.44 | 0.352941 |
COc1cc(C(=O)c2ccc(N(C)C)c(C=O)c2)cc(OC)c1OC
| -4.586384 |
CHEMBL3594004
|
Aqueous solubility of the compound in phosphate buffer at pH 7 after 48 hrs by spectrophotometric analysis
| 343.379 | 2.8219 | 65.07 | 0.263158 |
COc1ccc2c(c1)OCC21C(=O)N(Cc2ccccn2)c2ccccc21
| -4.156424 |
CHEMBL2296304
|
Solubility of the compound in phosphate buffered saline at pH 7.4
| 358.397 | 3.3155 | 51.66 | 0.181818 |
COCC(=O)N1CCC(COc2ccc(N3CCCC3=O)cc2)C1
| -3.567031 |
CHEMBL5178510
|
Solubility of compound at pH 7.4
| 332.4 | 1.6871 | 59.08 | 0.555556 |
O=C1CC2(CCN(c3c(Cl)cncc3-c3ccc(N4CCOCC4)cc3)CC2)C(=O)N1
| -5.167249 |
CHEMBL3408197
|
Aqueous solubility of the compound
| 440.931 | 2.8717 | 74.77 | 0.434783 |
Cl.NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O
| -1.243965 |
CHEMBL1204145
|
Aqueous solubility
| 385.823 | 1.3082 | 120.06 | 0.411765 |
COC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
| -6.356547 |
CHEMBL233445
|
Solubility in water
| 417.874 | 2.7435 | 91.5 | 0.210526 |
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
| -5.481486 |
CHEMBL2382414
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 at 25 degC after 24 hrs by LC-UV analysis
| 422.367 | 2.14318 | 104.47 | 0.388889 |
O=C(O)CCCCc1nc2cc(-c3cc(Cc4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
| -3.767397 |
CHEMBL3125324
|
Solubility of the compound at pH 7
| 497.526 | 5.568 | 98.22 | 0.172414 |
Cc1ncc(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1
| -2.920819 |
CHEMBL2178950
|
Solubility in 0.1 M phosphate buffer at pH 7.4 at 25 degC incubated for 24 hrs
| 339.395 | 2.90932 | 106.17 | 0.368421 |
Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3cccnc34)CC2)n1C
| -4.823909 |
CHEMBL5197824
|
Aqueous solubility of the compound at pH 7.4
| 388.475 | 2.44042 | 70.05 | 0.318182 |
CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
| -4.49485 |
CHEMBL462186
|
Solubility in Tris buffer at pH 8.0 by nephelometry
| 375.429 | 2.1416 | 106.66 | 0.294118 |
COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(n2cccn2)CC1
| -4.522879 |
CHEMBL4555910
|
Equilibrium aqueous solubility of the compound at pH 7
| 573.101 | 4.35494 | 107.01 | 0.366667 |
N#Cc1cc2c(Oc3ccc(F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cn2c1
| -3.986263 |
CHEMBL3342978
|
Aqueous solubility of the compound at pH 6.5 after 48 hrs by shake-flask method
| 424.363 | 2.81048 | 101.52 | 0.095238 |
CC(C)(C)c1ncc2c(N)c(C#N)c(N)nc2n1
| -4.429457 |
CHEMBL3632769
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 242.286 | 1.35838 | 114.5 | 0.333333 |
CNC(=O)[C@H](C)Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
| -4.19382 |
CHEMBL5075468
|
Solubility of the compound in HEPES buffer incubated for 20 hrs by quantitative - 1H-NMR analysis
| 396.838 | 2.73818 | 122.7 | 0.157895 |
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cnccc21
| -5.124939 |
CHEMBL3955023
|
Aqueous solubility of compound in pH 6.5
| 456.428 | 4.0972 | 94.7 | 0.227273 |
C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CC5)c(NC(C)(C)C)nc34)[nH]c21
| -4.886057 |
CHEMBL3919725
|
Solubility of the compound in phosphate buffer solution at pH 7.4 incubated for 1 hr in shaker and subsequently equilibrated for 72 hrs by LC/MS analysis
| 391.475 | 3.7413 | 91.81 | 0.409091 |
CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1cccnc1
| -3.902347 |
CHEMBL2088366
|
Solubility of the compound at pH 7.4 by HPLC analysis
| 359.385 | 3.3195 | 68.34 | 0.095238 |
Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1cccc(Br)c1
| -3.877784 |
CHEMBL2070847
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4
| 392.3 | 5.83532 | 40.71 | 0.095238 |
COc1cncc(-c2cccc(-c3nc4c(C(N)=O)cccc4[nH]3)c2)c1
| -5.522879 |
CHEMBL3706650
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 after 24 hrs
| 344.374 | 3.3994 | 93.89 | 0.05 |
CS(=O)(=O)NC(=O)c1ccc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccco3)c2)cc1
| -4.49485 |
CHEMBL4246868
|
Solubility in pH 6 MES buffer by dynamic light scattering assay
| 443.484 | 4.23668 | 113.06 | 0.041667 |
CC(C)(C)c1nc(-c2ncco2)c2c(N)c(C#N)c(N)nc2n1
| -4.30103 |
CHEMBL3632793
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 309.333 | 2.01338 | 140.53 | 0.266667 |
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